#------------------------------------------------------------------------------
#$Date: 2015-12-09 15:23:11 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171106 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/62/7036264.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7036264
loop_
_publ_author_name
'Shi, Zhenzhen'
'Pan, Zhaorui'
'Zhang, Chuanlei'
'Zheng, Hegen'
_publ_section_title
;
 Syntheses, structures, and properties of six cobalt(ii) complexes based
 on a tripodal tris(4-(1H-1,2,4-triazol-1-yl)phenyl)amine ligand.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16854
_journal_page_last               16864
_journal_paper_doi               10.1039/c5dt02774h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C32 H27 Co N11 O6'
_chemical_formula_sum            'C32 H27 Co N11 O6'
_chemical_formula_weight         720.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-08-15 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                97.102(2)
_cell_angle_beta                 93.075(2)
_cell_angle_gamma                104.8080(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0885(10)
_cell_length_b                   11.3212(11)
_cell_length_c                   15.8398(15)
_cell_measurement_reflns_used    7455
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.42
_cell_volume                     1728.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_laue_measured_fraction_full 0.984
_diffrn_reflns_laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9436
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.880
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.9017
_exptl_absorpt_correction_T_min  0.8599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       clock
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_platon_squeeze_details
;
;
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5989
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1227P)²+1.3202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.1925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5349
_reflns_number_total             5989
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02774h2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7036260--7036265.cif.'
_cod_database_code               7036264
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.902
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.38996(4) 0.21983(3) 0.49434(2) 0.02712(18) Uani 1 1 d . . . . .
C1 C 0.3551(4) 0.3168(3) 0.6831(2) 0.0384(7) Uani 1 1 d . . . . .
H1 H 0.2948 0.2421 0.6900 0.046 Uiso 1 1 calc R U . . .
C2 C 0.4925(3) 0.4577(3) 0.6331(2) 0.0344(7) Uani 1 1 d . . . . .
H2 H 0.5482 0.4991 0.5952 0.041 Uiso 1 1 calc R U . . .
C3 C 0.3832(6) 1.1513(4) 1.2982(3) 0.0678(14) Uani 1 1 d . . . . .
H3 H 0.4074 1.2353 1.2942 0.081 Uiso 1 1 calc R U . . .
C4 C 0.3317(4) 0.9876(3) 1.3512(2) 0.0383(8) Uani 1 1 d . . . . .
H4 H 0.3133 0.9299 1.3889 0.046 Uiso 1 1 calc R U . . .
C5 C -0.2752(15) 0.0898(13) 1.1859(10) 0.1264(7) Uani 0.556(5) 1 d D U P A 1
H5 H -0.3251 0.1224 1.1481 0.152 Uiso 0.556(5) 1 calc R U P A 1
C6 C -0.2329(15) -0.0285(13) 1.2843(10) 0.1264(7) Uani 0.556(5) 1 d D U P A 1
H8A H -0.2356 -0.0918 1.3170 0.152 Uiso 0.556(5) 1 calc R U P A 1
C7 C 0.3442(4) 0.4356(3) 0.8253(2) 0.0380(7) Uani 1 1 d . . . . .
C8 C 0.2352(4) 0.3484(3) 0.8494(2) 0.0469(9) Uani 1 1 d . . . . .
H9 H 0.1921 0.2775 0.8118 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1908(4) 0.3673(3) 0.9294(2) 0.0492(9) Uani 1 1 d . . . . .
H10 H 0.1166 0.3092 0.9451 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2553(4) 0.4721(3) 0.9872(2) 0.0447(9) Uani 1 1 d . . . . .
C11 C 0.3661(5) 0.5584(4) 0.9618(2) 0.0542(10) Uani 1 1 d . . . . .
H11 H 0.4114 0.6286 0.9995 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4086(4) 0.5395(4) 0.8808(2) 0.0498(9) Uani 1 1 d . . . . .
H12 H 0.4814 0.5980 0.8640 0.060 Uiso 1 1 calc R U . . .
C13 C 0.2383(4) 0.6112(3) 1.1172(2) 0.0460(9) Uani 1 1 d . . . . .
C14 C 0.2898(4) 0.6278(3) 1.2030(2) 0.0454(8) Uani 1 1 d . . . . .
H14 H 0.3043 0.5608 1.2272 0.054 Uiso 1 1 calc R U . . .
C15 C 0.3190(4) 0.7422(3) 1.2517(2) 0.0424(8) Uani 1 1 d . . . . .
H15 H 0.3535 0.7526 1.3085 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2971(4) 0.8416(3) 1.2158(2) 0.0431(8) Uani 1 1 d . . . . .
C17 C 0.2463(6) 0.8267(4) 1.1312(2) 0.0622(12) Uani 1 1 d . . . . .
H17 H 0.2321 0.8939 1.1072 0.075 Uiso 1 1 calc R U . . .
C18 C 0.2168(6) 0.7121(4) 1.0827(2) 0.0615(12) Uani 1 1 d . . . . .
H18 H 0.1820 0.7023 1.0259 0.074 Uiso 1 1 calc R U . . .
C19 C -0.0190(11) 0.2046(6) 1.1831(4) 0.144(4) Uani 1 1 d . . . . .
C20 C -0.0676(9) 0.3027(7) 1.1751(5) 0.141(4) Uani 1 1 d . . . . .
H20 H -0.1508 0.3067 1.1962 0.169 Uiso 1 1 calc R U . . .
C21 C 0.0054(5) 0.3978(5) 1.1356(3) 0.0706(13) Uani 1 1 d . . . . .
H21 H -0.0292 0.4650 1.1287 0.085 Uiso 1 1 calc R U . . .
C22 C 0.1303(4) 0.3920(4) 1.1063(2) 0.0456(8) Uani 1 1 d . . . . .
C23 C 0.1794(6) 0.2903(5) 1.1147(4) 0.0698(13) Uani 1 1 d . . . . .
H23 H 0.2626 0.2855 1.0939 0.084 Uiso 1 1 calc R U . . .
C24 C 0.1048(10) 0.1966(5) 1.1537(4) 0.105(2) Uani 1 1 d . . . . .
H24 H 0.1375 0.1282 1.1602 0.125 Uiso 1 1 calc R U . . .
C25 C 0.1700(3) 0.2812(3) 0.4566(2) 0.0334(7) Uani 1 1 d . . . . .
C26 C -0.3307(3) 0.2628(3) 0.47161(19) 0.0313(7) Uani 1 1 d . . . . .
C27 C 0.0467(3) 0.3262(3) 0.43366(19) 0.0301(6) Uani 1 1 d . . . . .
C28 C 0.0640(3) 0.4300(3) 0.3928(2) 0.0336(7) Uani 1 1 d . . . . .
H28 H 0.1503 0.4664 0.3762 0.040 Uiso 1 1 calc R U . . .
C29 C -0.0444(3) 0.4806(3) 0.3761(2) 0.0345(7) Uani 1 1 d . . . . .
C30 C -0.1730(3) 0.4231(3) 0.4010(2) 0.0336(7) Uani 1 1 d . . . . .
H30 H -0.2471 0.4556 0.3902 0.040 Uiso 1 1 calc R U . . .
C31 C -0.1929(3) 0.3186(3) 0.44137(19) 0.0291(6) Uani 1 1 d . . . . .
C32 C -0.0831(3) 0.2694(3) 0.4569(2) 0.0310(6) Uani 1 1 d . . . . .
H32 H -0.0959 0.1985 0.4829 0.037 Uiso 1 1 calc R U . . .
C5' C 0.0426(10) 0.0328(9) 1.2757(7) 0.0628(9) Uani 0.444(5) 1 d D U P A 2
H5' H 0.1330 0.0353 1.2653 0.075 Uiso 0.444(5) 1 calc R U P A 2
C6' C -0.1604(11) -0.0194(10) 1.3252(7) 0.0628(9) Uani 0.444(5) 1 d D U P A 2
H6' H -0.2342 -0.0511 1.3559 0.075 Uiso 0.444(5) 1 calc R U P A 2
N1 N 0.4190(3) 0.3386(3) 0.61377(17) 0.0335(6) Uani 1 1 d . . . . .
N2 N 0.4790(3) 0.5103(3) 0.70958(18) 0.0389(6) Uani 1 1 d . . . . .
N3 N 0.3888(3) 0.4165(3) 0.74128(17) 0.0342(6) Uani 1 1 d . . . . .
N4 N 0.3653(3) 1.1076(3) 1.37345(17) 0.0373(6) Uani 1 1 d . . . . .
N5 N 0.3639(6) 1.0669(3) 1.2316(2) 0.0802(15) Uani 1 1 d . . . . .
N6 N 0.3277(4) 0.9602(3) 1.26645(18) 0.0461(8) Uani 1 1 d . . . . .
N7 N -0.3208(13) -0.0013(11) 1.2368(8) 0.1264(7) Uani 0.556(5) 1 d D U P A 1
N8 N -0.1425(7) 0.0598(6) 1.2711(5) 0.1264(7) Uani 1 1 d D U . . .
N9 N -0.1451(13) 0.1163(11) 1.2055(8) 0.1264(7) Uani 0.556(5) 1 d D U P A 1
N10 N 0.2083(5) 0.4918(3) 1.0686(2) 0.0594(10) Uani 1 1 d . . . . .
N11 N -0.0242(4) 0.5949(4) 0.3335(3) 0.0616(10) Uani 1 1 d . . . . .
H11A H -0.0646 0.6471 0.3616 0.074 Uiso 1 1 d R U . . .
H11B H -0.0616 0.5744 0.2798 0.074 Uiso 1 1 d R U . . .
N7' N -0.0384(8) -0.0390(8) 1.3213(6) 0.0628(9) Uani 0.444(5) 1 d D U P A 2
N9' N -0.0346(9) 0.1009(8) 1.2481(6) 0.0628(9) Uani 0.444(5) 1 d D U P A 2
O1 O 0.1582(2) 0.1939(2) 0.50014(18) 0.0446(6) Uani 1 1 d . . . . .
O2 O 0.2850(2) 0.3336(2) 0.43382(16) 0.0398(5) Uani 1 1 d . . . . .
O3 O -0.3484(3) 0.1653(2) 0.50423(18) 0.0492(6) Uani 1 1 d . . . . .
O4 O -0.4227(2) 0.3175(2) 0.46339(16) 0.0389(5) Uani 1 1 d . . . . .
O1W O 0.3644(3) 0.0698(2) 0.56170(16) 0.0470(6) Uani 1 1 d . . . . .
H1WA H 0.4418 0.0546 0.5708 0.070 Uiso 1 1 d R U . . .
H1WB H 0.3084 0.0070 0.5327 0.070 Uiso 1 1 d R U . . .
O2W O -0.0279(9) 0.0509(8) 0.5978(6) 0.221(5) Uani 1 1 d . . . . .
H2WB H 0.0441 0.0929 0.5790 0.331 Uiso 1 1 d R U . . .
H2WA H -0.0051 0.0086 0.6341 0.331 Uiso 1 1 d R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Co1 O1W 123.52(10) 1_655 .
O4 Co1 N4 88.43(11) 1_655 1_544
O1W Co1 N4 93.35(11) . 1_544
O4 Co1 N1 89.75(10) 1_655 .
O1W Co1 N1 88.65(10) . .
N4 Co1 N1 177.82(10) 1_544 .
O4 Co1 O2 91.97(9) 1_655 .
O1W Co1 O2 144.51(10) . .
N4 Co1 O2 87.07(11) 1_544 .
N1 Co1 O2 91.81(10) . .
O4 Co1 O1 150.61(9) 1_655 .
O1W Co1 O1 85.69(10) . .
N4 Co1 O1 93.44(11) 1_544 .
N1 Co1 O1 87.57(10) . .
O2 Co1 O1 58.89(9) . .
N1 C1 N3 110.4(3) . .
N1 C1 H1 124.8 . .
N3 C1 H1 124.8 . .
N2 C2 N1 114.5(3) . .
N2 C2 H2 122.7 . .
N1 C2 H2 122.7 . .
N5 C3 N4 114.9(4) . .
N5 C3 H3 122.5 . .
N4 C3 H3 122.5 . .
N4 C4 N6 110.2(3) . .
N4 C4 H4 124.9 . .
N6 C4 H4 124.9 . .
N9 C5 N7 100.4(12) . .
N9 C5 H5 129.8 . .
N7 C5 H5 129.8 . .
N8 C6 N7 92.2(11) . .
N8 C6 H8A 133.9 . .
N7 C6 H8A 133.9 . .
C12 C7 C8 120.3(3) . .
C12 C7 N3 120.2(3) . .
C8 C7 N3 119.5(3) . .
C9 C8 C7 119.6(3) . .
C9 C8 H9 120.2 . .
C7 C8 H9 120.2 . .
C8 C9 C10 121.1(4) . .
C8 C9 H10 119.4 . .
C10 C9 H10 119.4 . .
C9 C10 C11 118.3(3) . .
C9 C10 N10 120.9(4) . .
C11 C10 N10 120.8(4) . .
C12 C11 C10 120.1(4) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C7 C12 C11 120.5(4) . .
C7 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C18 C13 C14 118.7(3) . .
C18 C13 N10 122.1(4) . .
C14 C13 N10 119.2(3) . .
C15 C14 C13 120.5(3) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 119.8(3) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C15 C16 C17 120.3(3) . .
C15 C16 N6 119.7(3) . .
C17 C16 N6 120.0(3) . .
C18 C17 C16 119.8(4) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C17 C18 C13 120.9(4) . .
C17 C18 H18 119.5 . .
C13 C18 H18 119.5 . .
C20 C19 C24 121.4(5) . .
C20 C19 N9 100.3(9) . .
C24 C19 N9 136.2(9) . .
C20 C19 N9' 136.6(6) . .
C24 C19 N9' 98.4(8) . .
C19 C20 C21 120.2(6) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C20 C21 C22 119.3(6) . .
C20 C21 H21 120.4 . .
C22 C21 H21 120.4 . .
C21 C22 C23 120.1(4) . .
C21 C22 N10 119.5(4) . .
C23 C22 N10 120.5(4) . .
C24 C23 C22 119.7(6) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C23 C24 C19 119.3(7) . .
C23 C24 H24 120.3 . .
C19 C24 H24 120.3 . .
O2 C25 O1 120.5(3) . .
O2 C25 C27 119.4(3) . .
O1 C25 C27 120.1(3) . .
O4 C26 O3 123.0(3) . .
O4 C26 C31 117.7(3) . .
O3 C26 C31 119.3(3) . .
C28 C27 C32 119.5(3) . .
C28 C27 C25 119.3(3) . .
C32 C27 C25 121.0(3) . .
C29 C28 C27 121.6(3) . .
C29 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
C28 C29 C30 117.9(3) . .
C28 C29 N11 121.3(3) . .
C30 C29 N11 120.8(3) . .
C31 C30 C29 121.6(3) . .
C31 C30 H30 119.2 . .
C29 C30 H30 119.2 . .
C32 C31 C30 119.4(3) . .
C32 C31 C26 120.2(3) . .
C30 C31 C26 120.3(3) . .
C31 C32 C27 120.0(3) . .
C31 C32 H32 120.0 . .
C27 C32 H32 120.0 . .
N7' C5' N9' 103.7(9) . .
N7' C5' H5' 128.2 . .
N9' C5' H5' 128.2 . .
N8 C6' N7' 95.2(8) . .
N8 C6' H6' 132.4 . .
N7' C6' H6' 132.4 . .
C1 N1 C2 103.4(3) . .
C1 N1 Co1 127.5(2) . .
C2 N1 Co1 128.7(2) . .
C2 N2 N3 102.3(3) . .
C1 N3 N2 109.3(3) . .
C1 N3 C7 129.8(3) . .
N2 N3 C7 120.9(3) . .
C4 N4 C3 103.2(3) . .
C4 N4 Co1 132.2(2) . 1_566
C3 N4 Co1 124.6(3) . 1_566
C3 N5 N6 102.5(3) . .
C4 N6 N5 109.2(3) . .
C4 N6 C16 128.6(3) . .
N5 N6 C16 122.2(3) . .
C6 N7 C5 118.1(12) . .
C6 N8 N9 124.5(11) . .
N9' N8 C6' 121.7(9) . .
C5 N9 N8 100.1(9) . .
C5 N9 C19 137.3(11) . .
N8 N9 C19 121.3(11) . .
C10 N10 C22 121.0(3) . .
C10 N10 C13 121.9(3) . .
C22 N10 C13 117.1(3) . .
C29 N11 H11A 109.3 . .
C29 N11 H11B 109.4 . .
H11A N11 H11B 109.5 . .
C6' N7' C5' 114.0(9) . .
C6' N7' O2W 115.1(8) . 2_557
C5' N7' O2W 113.9(8) . 2_557
N8 N9' C5' 104.3(8) . .
N8 N9' C19 118.8(8) . .
C5' N9' C19 136.1(8) . .
C25 O1 Co1 86.92(19) . .
C25 O2 Co1 93.7(2) . .
C26 O4 Co1 112.9(2) . 1_455
Co1 O1W H1WA 109.2 . .
Co1 O1W H1WB 109.6 . .
H1WA O1W H1WB 109.5 . .
N7' O2W H2WB 96.3 2_557 .
N7' O2W H2WA 27.5 2_557 .
H2WB O2W H2WA 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.050(2) 1_655
Co1 O1W 2.084(2) .
Co1 N4 2.128(3) 1_544
Co1 N1 2.140(3) .
Co1 O2 2.143(2) .
Co1 O1 2.289(2) .
C1 N1 1.320(4) .
C1 N3 1.323(4) .
C1 H1 0.9300 .
C2 N2 1.313(4) .
C2 N1 1.351(4) .
C2 H2 0.9300 .
C3 N5 1.303(6) .
C3 N4 1.349(5) .
C3 H3 0.9300 .
C4 N4 1.311(5) .
C4 N6 1.335(4) .
C4 H4 0.9300 .
C5 N9 1.281(14) .
C5 N7 1.389(12) .
C5 H5 0.9300 .
C6 N8 1.217(11) .
C6 N7 1.254(14) .
C6 H8A 0.9300 .
C7 C12 1.369(5) .
C7 C8 1.383(5) .
C7 N3 1.436(4) .
C8 C9 1.375(5) .
C8 H9 0.9300 .
C9 C10 1.393(6) .
C9 H10 0.9300 .
C10 C11 1.397(6) .
C10 N10 1.410(5) .
C11 C12 1.383(5) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.385(6) .
C13 C14 1.402(5) .
C13 N10 1.421(5) .
C14 C15 1.376(5) .
C14 H14 0.9300 .
C15 C16 1.382(5) .
C15 H15 0.9300 .
C16 C17 1.384(6) .
C16 N6 1.427(5) .
C17 C18 1.376(6) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.341(14) .
C19 C24 1.377(13) .
C19 N9 1.493(11) .
C19 N9' 1.638(10) .
C20 C21 1.379(9) .
C20 H20 0.9300 .
C21 C22 1.380(6) .
C21 H21 0.9300 .
C22 C23 1.382(6) .
C22 N10 1.420(5) .
C23 C24 1.370(8) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 O2 1.255(4) .
C25 O1 1.259(4) .
C25 C27 1.503(4) .
C26 O4 1.249(4) .
C26 O3 1.252(4) .
C26 C31 1.503(4) .
C27 C28 1.387(5) .
C27 C32 1.394(4) .
C28 C29 1.386(5) .
C28 H28 0.9300 .
C29 C30 1.396(5) .
C29 N11 1.506(5) .
C30 C31 1.389(5) .
C30 H30 0.9300 .
C31 C32 1.385(4) .
C32 H32 0.9300 .
C5' N7' 1.310(10) .
C5' N9' 1.321(12) .
C5' H5' 0.9300 .
C6' N8 1.302(11) .
C6' N7' 1.309(12) .
C6' H6' 0.9300 .
N2 N3 1.377(4) .
N4 Co1 2.128(3) 1_566
N5 N6 1.364(5) .
N8 N9' 1.167(10) .
N8 N9 1.288(10) .
N11 H11A 0.8900 .
N11 H11B 0.8900 .
N7' O2W 1.452(12) 2_557
O4 Co1 2.050(2) 1_455
O1W H1WA 0.8499 .
O1W H1WB 0.8500 .
O2W N7' 1.452(12) 2_557
O2W H2WB 0.8500 .
O2W H2WA 0.8501 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C12 C7 C8 C9 0.6(6) .
N3 C7 C8 C9 -179.0(4) .
C7 C8 C9 C10 -1.0(7) .
C8 C9 C10 C11 0.4(6) .
C8 C9 C10 N10 179.2(4) .
C9 C10 C11 C12 0.6(7) .
N10 C10 C11 C12 -178.1(4) .
C8 C7 C12 C11 0.4(7) .
N3 C7 C12 C11 -180.0(4) .
C10 C11 C12 C7 -1.1(7) .
C18 C13 C14 C15 -0.4(6) .
N10 C13 C14 C15 -179.7(4) .
C13 C14 C15 C16 0.2(6) .
C14 C15 C16 C17 -0.2(6) .
C14 C15 C16 N6 -179.9(4) .
C15 C16 C17 C18 0.3(8) .
N6 C16 C17 C18 -179.9(4) .
C16 C17 C18 C13 -0.5(8) .
C14 C13 C18 C17 0.5(7) .
N10 C13 C18 C17 179.8(5) .
C24 C19 C20 C21 0.9(13) .
N9 C19 C20 C21 -165.0(8) .
N9' C19 C20 C21 154.0(9) .
C19 C20 C21 C22 -1.5(11) .
C20 C21 C22 C23 1.7(8) .
C20 C21 C22 N10 -177.5(5) .
C21 C22 C23 C24 -1.3(8) .
N10 C22 C23 C24 177.9(5) .
C22 C23 C24 C19 0.7(10) .
C20 C19 C24 C23 -0.5(12) .
N9 C19 C24 C23 159.3(10) .
N9' C19 C24 C23 -162.2(6) .
O2 C25 C27 C28 -4.3(5) .
O1 C25 C27 C28 173.8(3) .
O2 C25 C27 C32 179.2(3) .
O1 C25 C27 C32 -2.6(5) .
C32 C27 C28 C29 1.4(5) .
C25 C27 C28 C29 -175.1(3) .
C27 C28 C29 C30 -0.6(5) .
C27 C28 C29 N11 178.6(3) .
C28 C29 C30 C31 0.1(5) .
N11 C29 C30 C31 -179.1(3) .
C29 C30 C31 C32 -0.4(5) .
C29 C30 C31 C26 176.7(3) .
O4 C26 C31 C32 173.2(3) .
O3 C26 C31 C32 -6.2(5) .
O4 C26 C31 C30 -3.9(5) .
O3 C26 C31 C30 176.7(3) .
C30 C31 C32 C27 1.3(5) .
C26 C31 C32 C27 -175.9(3) .
C28 C27 C32 C31 -1.8(5) .
C25 C27 C32 C31 174.7(3) .
N3 C1 N1 C2 -0.6(4) .
N3 C1 N1 Co1 -173.2(2) .
N2 C2 N1 C1 0.5(4) .
N2 C2 N1 Co1 172.9(2) .
N1 C2 N2 N3 -0.2(4) .
N1 C1 N3 N2 0.5(4) .
N1 C1 N3 C7 179.7(3) .
C2 N2 N3 C1 -0.2(4) .
C2 N2 N3 C7 -179.4(3) .
C12 C7 N3 C1 169.3(4) .
C8 C7 N3 C1 -11.1(6) .
C12 C7 N3 N2 -11.6(5) .
C8 C7 N3 N2 168.0(3) .
N6 C4 N4 C3 -0.8(5) .
N6 C4 N4 Co1 179.2(2) 1_566
N5 C3 N4 C4 -0.4(6) .
N5 C3 N4 Co1 179.6(4) 1_566
N4 C3 N5 N6 1.4(7) .
N4 C4 N6 N5 1.7(5) .
N4 C4 N6 C16 179.3(4) .
C3 N5 N6 C4 -1.8(6) .
C3 N5 N6 C16 -179.6(4) .
C15 C16 N6 C4 -25.2(6) .
C17 C16 N6 C4 155.1(4) .
C15 C16 N6 N5 152.2(4) .
C17 C16 N6 N5 -27.6(7) .
N8 C6 N7 C5 10.6(19) .
N9 C5 N7 C6 1(2) .
N7 C6 N8 N9 -22.1(19) .
N7' C6' N8 N9' -11.0(14) .
N7 C5 N9 N8 -11.9(16) .
N7 C5 N9 C19 -178.3(16) .
C6 N8 N9 C5 25(2) .
C6 N8 N9 C19 -166.1(14) .
C20 C19 N9 C5 36(2) .
C24 C19 N9 C5 -127(2) .
C20 C19 N9 N8 -128.7(13) .
C24 C19 N9 N8 68.7(18) .
C9 C10 N10 C22 22.4(7) .
C11 C10 N10 C22 -158.9(4) .
C9 C10 N10 C13 -158.6(4) .
C11 C10 N10 C13 20.1(7) .
C21 C22 N10 C10 -127.0(5) .
C23 C22 N10 C10 53.9(6) .
C21 C22 N10 C13 54.0(6) .
C23 C22 N10 C13 -125.2(5) .
C18 C13 N10 C10 49.6(7) .
C14 C13 N10 C10 -131.2(4) .
C18 C13 N10 C22 -131.4(5) .
C14 C13 N10 C22 47.9(6) .
N8 C6' N7' C5' 6.0(12) .
N8 C6' N7' O2W 140.3(9) 2_557
N9' C5' N7' C6' -1.0(14) .
N9' C5' N7' O2W -135.8(10) 2_557
C6' N8 N9' C5' 11.1(14) .
C6' N8 N9' C19 -177.4(9) .
N7' C5' N9' N8 -5.4(12) .
N7' C5' N9' C19 -174.6(10) .
C20 C19 N9' N8 40.7(16) .
C24 C19 N9' N8 -162.4(9) .
C20 C19 N9' C5' -151.3(13) .
C24 C19 N9' C5' 5.7(14) .
O2 C25 O1 Co1 0.0(3) .
C27 C25 O1 Co1 -178.1(3) .
O1 C25 O2 Co1 0.0(3) .
C27 C25 O2 Co1 178.1(3) .
O3 C26 O4 Co1 -7.4(4) 1_455
C31 C26 O4 Co1 173.2(2) 1_455
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.020 0.000 0.000 167 27 ' '
